Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure
The files you send are much too large. Anyway, case.ene and case.latparam must look like: -12035.77743100 -12035.75697968 -12035.79115863 and 12.44102 9.30176 15.97764 1.277 12.44102 9.30176 15.81786 1.277 12.56668 9.30176 15.97764 1.277 12.69235 9.30176 15.97764 1.277 ... The attached parabolfit_lapw should do this (the wien2k_21 script produces wrong ene and latparam files for 4D case. In addition, since your monoclinic angle is gamma, you need to specify -g (otherwise you will always get angle alpha, which is always the same). PS: I saw that you did not optimize the internal positions in the scf files, so these energies are probably not very good since they were done with fixed positions. You should optimize positions with run -min -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at -#!/bin/tcsh -f set file= `pwd` set file= $file:t #tail of file-names unset help unset type unset scf set angle while ($#argv) switch ($1) case -h: set help shift; breaksw case -t: shift set type = $1 shift; breaksw case -p: #shift set terminal = png shift; breaksw case -f: shift; set file = $1 shift; breaksw case -scf: shift; set scf=`/bin/ls $1` #shift; set scf="$1" shift; breaksw case -a: set angle = a shift; breaksw case -b: set angle = b shift; breaksw case -g: set angle = g shift; breaksw default: shift; breaksw endsw end if ($?help) goto help if !($?type) then echo 'enter dimensionality (2-4) of fit:' set type=$< endif if( $type == '2' ) then if( ! $?scf ) set scf='*a+c*.scf' # grepline :ene "$scf" 1 -s| cut -c40- >$file.ene # grepline :lat "$scf" 1 -s| cut -c36->$file.latparam grepline :ene "$scf" 1 -s| cut -d = -f 2|grep -v files >$file.ene grepline :lat "$scf" 1 -s| cut -d = -f 2|grep -v files|cut -c10- >$file.latparam else if( $type == '3' ) then if( ! $?scf ) set scf='*abc*.scf' # grepline :ene "$scf" 1 -s| cut -c40- >$file.ene # grepline :lat "$scf" 1 -s| cut -c27->$file.latparam grepline :ene "$scf" 1 -s| cut -d = -f 2|grep -v files >$file.ene grepline :lat "$scf" 1 -s| cut -d = -f 2|grep -v files >$file.latparam else if( $type == '4' ) then if( ! $?scf ) set scf='*mon*.scf' # grepline :ene "$scf" 1 -s| cut -c40- >$file.ene # grepline :lat "$scf" 1 -s| cut -c27->$file.latparam grepline :ene "$scf" 1 -s| cut -d = -f 2|grep -v files >$file.ene grepline :lat "$scf" 1 -s| cut -d = -f 2|grep -v files >$file.latparam if($angle == 'b') then grepline :lat "$scf" 1 -s|cut -d = -f 2|grep -v files| cut -c1-30,40- >$file.latparam endif if($angle == 'g') then grepline :lat "$scf" 1 -s| cut -d = -f 2|grep -v files | cut -c1-30,50- >$file.latparam endif endif echo The following scf files were used for analysis: foreach i ($scf) echo $i end echo " " echo "$file.ene and $file.latparam generated" echo " " echo $type | x_lapw -f $file eosfit6 exit(0) help: cat <___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure
From the error message, it looks like the program (eosfit6) encounters an issue reading in the energy values in your opt_bZn2V2O7_0.7GPa.ene file. As Lyudmila has already mentioned [1], if you need additional help with that, you would need to provide the opt_bZn2V2O7_0.7GPa.ene file. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22119.html Kind Regards, Gavin WIEN2k user On 11/22/2022 12:35 AM, ma.azadparvar wrote: Dear Gavin, Thanks for your reply. I am using WIEN2k 21.1. The command << parabolfit_lapw -t 4 -f case -g >> is correct and generates case.ene and case.latparam. Unfortunately, I have faced another error: opt_bZn2V2O7_0.7GPa.ene and opt_bZn2V2O7_0.7GPa.latparam generated Enter dimension of fit (number of variable lattice parameters, 1-6): 4 fitcase 15 parameter forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/path/opt_bZn2V2O7_0.7GPa/opt_bZn2V2O7_0.7GPa.ene Image PC Routine Line Source eosfit6 0047B87B Unknown Unknown Unknown eosfit6 0044A652 Unknown Unknown Unknown eosfit6 0044907C Unknown Unknown Unknown eosfit6 00403EED MAIN__ 67 eosfit6.f eosfit6 00403822 Unknown Unknown Unknown libc.so.6 14D41DC01D90 Unknown Unknown Unknown libc.so.6 14D41DC01E40 __libc_start_main Unknown Unknown eosfit6 00403725 Unknown Unknown Unknown 0.000u 0.012s 0:00.01 100.0% 0+0k 0+0io 0pf+0w error: command /home/path/wien2k/eosfit6 eosfit6.def failed I have checked case.ene and case.scf files related to the pointed line (67) but I could not find any bad numbers or any errors. Please let me know how to fix it. Best regards. *Maliheh Azadparvar*___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure
22.11.2022 11:35, ma.azadparvar wrote: The command << parabolfit_lapw -t 4 -f case -g >> is correct and generates case.ene and case.latparam. Unfortunately, I have faced another error: opt_bZn2V2O7_0.7GPa.ene and opt_bZn2V2O7_0.7GPa.latparam generated Enter dimension of fit (number of variable lattice parameters, 1-6): 4 fitcase 15 parameter forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/path/opt_bZn2V2O7_0.7GPa/opt_bZn2V2O7_0.7GPa.ene ... error: command /home/path/wien2k/eosfit6 eosfit6.def failed I have checked case.ene and case.scf files related to the pointed line (67) but I could not find any bad numbers or any errors. It's better that you send us the whole info at once. Send exactly the command you put and the output of the program to terminal and the files that it created. Send the files .ene and .latparam Try the same in directory with a simpler and shorter name, sometimes I had errors when the names of files were too long, or with some unusual symbols (for example your files have two points in the name...). I prefer making parabolfit without keys and answering the questions. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure
Dear Gavin, Thanks for your reply. I am using WIEN2k 21.1. The command << parabolfit_lapw -t 4 -f case -g >> is correct and generates case.ene and case.latparam. Unfortunately, I have faced another error: opt_bZn2V2O7_0.7GPa.ene and opt_bZn2V2O7_0.7GPa.latparam generated Enter dimension of fit (number of variable lattice parameters, 1-6): 4 fitcase 15 parameter forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/path/opt_bZn2V2O7_0.7GPa/opt_bZn2V2O7_0.7GPa.ene Image PCRoutineLineSource eosfit60047B87B Unknown Unknown Unknown eosfit60044A652 Unknown Unknown Unknown eosfit60044907C Unknown Unknown Unknown eosfit600403EED MAIN__ 67 eosfit6.f eosfit600403822 Unknown Unknown Unknown libc.so.6 14D41DC01D90 Unknown Unknown Unknown libc.so.6 14D41DC01E40 __libc_start_main Unknown Unknown eosfit600403725 Unknown Unknown Unknown 0.000u 0.012s 0:00.01 100.0%0+0k 0+0io 0pf+0w error: command /home/path/wien2k/eosfit6 eosfit6.def failed I have checked case.ene and case.scf files related to the pointed line (67) but I could not find any bad numbers or any errors. Please let me know how to fix it. Best regards. Maliheh Azadparvar From: Wien on behalf of Gavin Abo Sent: Tuesday, November 22, 2022 6:32:08 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure CAUTION: This email originated from outside the organization. What version of WIEN2k are you using? In the Linux terminal, try entering the command: parabolfit_lapw -h If the WIEN2k version you are using has the old buggy script, it should return: parabolfit_lapw [ -t 2/3/4 ] [ -f FILEHEAD ] [ -scf '*xxx*.scf' ] If it is using the new WIEN2k 21.1 script, it should return the new -g option: parabolfit_lapw [ -t 2/3/4 ] [ -f FILEHEAD ] [ -scf '*xxx*.scf' ] [-a/b/g] If I recall correctly, another user got a monoclinic calculation work in WIEN2k 21.1 using commands similar to: cd case parabolfit_lapw -t 4 -f case -g For your calculation, that would likely be: cd opt_bZn2V2O7_0.7GPa parabolfit_lapw -t 4 -f opt_bZn2V2O7_0.7GPa -g I don't have monoclinc files to test it, but "-t 2/3/4" in the command of your email below instead of "-t 4" could maybe lead to errors. Kind Regards, Gavin WIEN2k user On 11/21/2022 5:46 PM, ma.azadparvar wrote: Dear prof. Blaha, Thank you for your reply. “Case” is not a real name. I wrote “case” to avoid writing a long name. The folder name is opt_bZn2V2O7_0.7GPa and the automatic name of the SCF files is opt_bZn2V2O7_0.7GPa_mon___number of structure_defult.scf. Maybe it's not correct?! Anyway, I repeat “parabolfit_lapw “ without (-f FILEHEAD) and that error exists. Also, I changed the parabolfit script to “echo $type | x_lapw -f $file eosfit6” and the error exists too. I cannot solve this problem. Please guide me to solve it. Maliheh Azadparvar From: Wien <mailto:wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <mailto:peter.bl...@tuwien.ac.at> Sent: Sunday, November 20, 2022 6:32:35 PM To: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure CAUTION: This email originated from outside the organization. Are your files "Case*" or "case*" ? What is the name of your directory ? The capital letter makes a big difference. Otherwise, I believe you used -f FILEHEAD in a wrong way (and this option may even not work). If our directory is called "case" and all your files also start with "case", you should not use -f filehead. This option is only used when the files are named differently than the directory. I suggest you repeat parabolfit without this option. Otherwise it could be that you should edit the following line in parabolfit: echo $type | x_lapw eosfit6 change to: echo $type | x_lapw -f $file eosfit6 Am 20.11.2022 um 10:22 schrieb ma.azadparvar: > Dear Wien2k users, > > I have optimized a monoclinic structure with option 7 "vary A, B, C , > and gamma (4D-case) monoclinic lattice". After optimization without any > error (using 7 81 1%), I want to obtain lattice parameters. So by > running the “parabolfit_lapw”: > >>>>>parabolfit_lapw -t 2/3/4 -f FILEHEAD -scf '*case*.scf' -g > > After running, I have faced with following error: >
Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure
What version of WIEN2k are you using? In the Linux terminal, try entering the command: parabolfit_lapw -h If the WIEN2k version you are using has the old buggy script, it should return: parabolfit_lapw [ -t 2/3/4 ] [ -f FILEHEAD ] [ -scf '*xxx*.scf' ] If it is using the new WIEN2k 21.1 script, it should return the new -g option: parabolfit_lapw [ -t 2/3/4 ] [ -f FILEHEAD ] [ -scf '*xxx*.scf' ] [-a/b/g] If I recall correctly, another user got a monoclinic calculation work in WIEN2k 21.1 using commands similar to: cd case parabolfit_lapw -t 4 -f case -g For your calculation, that would likely be: cd opt_bZn2V2O7_0.7GPa parabolfit_lapw -t 4 -f opt_bZn2V2O7_0.7GPa -g I don't have monoclinc files to test it, but "-t 2/3/4" in the command of your email below instead of "-t 4" could maybe lead to errors. Kind Regards, Gavin WIEN2k user On 11/21/2022 5:46 PM, ma.azadparvar wrote: Dear prof. Blaha, Thank you for your reply. “Case” is not a real name. I wrote “case” to avoid writing a long name. The folder name is opt_bZn2V2O7_0.7GPa and the automatic name of the SCF files is opt_bZn2V2O7_0.7GPa_mon___number of structure_defult.scf. Maybe it's not correct?! Anyway, I repeat “parabolfit_lapw “ without (-f FILEHEAD) and that error exists. Also, I changed the parabolfit script to “echo $type | x_lapw -f $file eosfit6” and the error exists too. I cannot solve this problem. Please guide me to solve it. *Maliheh Azadparvar* *From:* Wien on behalf of Peter Blaha *Sent:* Sunday, November 20, 2022 6:32:35 PM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure CAUTION: This email originated from outside the organization. Are your files "Case*" or "case*" ? What is the name of your directory ? The capital letter makes a big difference. Otherwise, I believe you used -f FILEHEAD in a wrong way (and this option may even not work). If our directory is called "case" and all your files also start with "case", you should not use -f filehead. This option is only used when the files are named differently than the directory. I suggest you repeat parabolfit without this option. Otherwise it could be that you should edit the following line in parabolfit: echo $type | x_lapw eosfit6 change to: echo $type | x_lapw -f $file eosfit6 Am 20.11.2022 um 10:22 schrieb ma.azadparvar: > Dear Wien2k users, > > I have optimized a monoclinic structure with option 7 "vary A, B, C , > and gamma (4D-case) monoclinic lattice". After optimization without any > error (using 7 81 1%), I want to obtain lattice parameters. So by > running the “parabolfit_lapw”: > >>>>>parabolfit_lapw -t 2/3/4 -f FILEHEAD -scf '*case*.scf' -g > > After running, I have faced with following error: > > /bin/ls:no match. > > The following scf files were used for analysis: > > Case_1_defult.scf > > . > > . > > . > > Case_81_defult.scf > > FILEHEAD.ene and FILEHEAD.latparam generated > > ERROR IN OPENING UNIT: 10 > > FILE NAME: > > Case.ene > > STATUS:old > > FORM:formatted > > OPEN FAILED > > 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w > > > Please let me know how to solve this problem? > > Thank you in advance. > > > > *Maliheh Azadparvar* > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at -___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure
Dear prof. Blaha, Thank you for your reply. “Case” is not a real name. I wrote “case” to avoid writing a long name. The folder name is opt_bZn2V2O7_0.7GPa and the automatic name of the SCF files is opt_bZn2V2O7_0.7GPa_mon___number of structure_defult.scf. Maybe it's not correct?! Anyway, I repeat “parabolfit_lapw “ without (-f FILEHEAD) and that error exists. Also, I changed the parabolfit script to “echo $type | x_lapw -f $file eosfit6” and the error exists too. I cannot solve this problem. Please guide me to solve it. Maliheh Azadparvar <mailto:m.azadparvar...@gmail.com> From: Wien on behalf of Peter Blaha Sent: Sunday, November 20, 2022 6:32:35 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure CAUTION: This email originated from outside the organization. Are your files "Case*" or "case*" ? What is the name of your directory ? The capital letter makes a big difference. Otherwise, I believe you used -f FILEHEAD in a wrong way (and this option may even not work). If our directory is called "case" and all your files also start with "case", you should not use -f filehead. This option is only used when the files are named differently than the directory. I suggest you repeat parabolfit without this option. Otherwise it could be that you should edit the following line in parabolfit: echo $type | x_lapw eosfit6 change to: echo $type | x_lapw -f $file eosfit6 Am 20.11.2022 um 10:22 schrieb ma.azadparvar: > Dear Wien2k users, > > I have optimized a monoclinic structure with option 7 "vary A, B, C , > and gamma (4D-case) monoclinic lattice". After optimization without any > error (using 7 81 1%), I want to obtain lattice parameters. So by > running the “parabolfit_lapw”: > >>>>>parabolfit_lapw -t 2/3/4 -f FILEHEAD -scf '*case*.scf' -g > > After running, I have faced with following error: > > /bin/ls:no match. > > The following scf files were used for analysis: > > Case_1_defult.scf > > . > > . > > . > > Case_81_defult.scf > > FILEHEAD.ene and FILEHEAD.latparam generated > > ERROR IN OPENING UNIT: 10 > > FILE NAME: > > Case.ene > > STATUS:old > > FORM:formatted > > OPEN FAILED > > 0.008u 0.004s0:00.01 0.0% 0+0k 0+0io 0pf+0w > > > Please let me know how to solve this problem? > > Thank you in advance. > > > > *Maliheh Azadparvar* > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure
Are your files "Case*" or "case*" ? What is the name of your directory ? The capital letter makes a big difference. Otherwise, I believe you used -f FILEHEAD in a wrong way (and this option may even not work). If our directory is called "case" and all your files also start with "case", you should not use -f filehead. This option is only used when the files are named differently than the directory. I suggest you repeat parabolfit without this option. Otherwise it could be that you should edit the following line in parabolfit: echo $type | x_lapw eosfit6 change to: echo $type | x_lapw -f $file eosfit6 Am 20.11.2022 um 10:22 schrieb ma.azadparvar: Dear Wien2k users, I have optimized a monoclinic structure with option 7 "vary A, B, C , and gamma (4D-case) monoclinic lattice". After optimization without any error (using 7 81 1%), I want to obtain lattice parameters. So by running the “parabolfit_lapw”: parabolfit_lapw -t 2/3/4 -f FILEHEAD -scf '*case*.scf' -g After running, I have faced with following error: /bin/ls:no match. The following scf files were used for analysis: Case_1_defult.scf . . . Case_81_defult.scf FILEHEAD.ene and FILEHEAD.latparam generated ERROR IN OPENING UNIT: 10 FILE NAME: Case.ene STATUS:old FORM:formatted OPEN FAILED 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w Please let me know how to solve this problem? Thank you in advance. *Maliheh Azadparvar* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure
Dear Wien2k users, I have optimized a monoclinic structure with option 7 "vary A, B, C , and gamma (4D-case) monoclinic lattice". After optimization without any error (using 7 81 1%), I want to obtain lattice parameters. So by running the “parabolfit_lapw”: parabolfit_lapw -t 2/3/4 -f FILEHEAD -scf '*case*.scf' -g After running, I have faced with following error: /bin/ls:no match. The following scf files were used for analysis: Case_1_defult.scf . . . Case_81_defult.scf FILEHEAD.ene and FILEHEAD.latparam generated ERROR IN OPENING UNIT: 10 FILE NAME: Case.ene STATUS:old FORM:formatted OPEN FAILED 0.008u 0.004s0:00.01 0.0% 0+0k 0+0io 0pf+0w Please let me know how to solve this problem? Thank you in advance. Maliheh Azadparvar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html